[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone

C25H30N6O2 — CID 42422011

IUPAC[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2COC)CC1
InChIInChI=1S/C25H30N6O2/c1-3-29-11-13-30(14-12-29)24(32)21-16-27-31(22(21)17-33-2)25-26-15-19-9-6-8-18-7-4-5-10-20(18)23(19)28-25/h4-5,7,10,15-16H,3,6,8-9,11-14,17H2,1-2H3
InChIKeyNTUHNNMJNGPCSF-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.74
Rot. Bonds5

About [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 42422011) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID42422011
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2COC)CC1
InChIInChI=1S/C25H30N6O2/c1-3-29-11-13-30(14-12-29)24(32)21-16-27-31(22(21)17-33-2)25-26-15-19-9-6-8-18-7-4-5-10-20(18)23(19)28-25/h4-5,7,10,15-16H,3,6,8-9,11-14,17H2,1-2H3
InChIKeyNTUHNNMJNGPCSF-UHFFFAOYSA-N
XLogP2.74
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone with MolForge

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Related Compounds

US11180484, Example 4
CID 139301833
US11180484, Example 10
CID 139301874
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-ethyl-N-(2-hydroxyethyl)pyrazole-4-carboxamide
CID 42376856
1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide
CID 29151213
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(3-methoxyphenyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 42323991
[1-[4-(2,5-Dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 42359038
US11186582, Example 561
CID 118471225
1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide
CID 28238505
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 28429907
1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide
CID 28697143
1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)pyrazole-4-carboxamide
CID 28783975
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 42363261

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 42422011) is [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2COC)CC1.
What is the InChIKey of [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is NTUHNNMJNGPCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-3-29-11-13-30(14-12-29)24(32)21-16-27-31(22(21)17-33-2)25-26-15-19-9-6-8-18-7-4-5-10-20(18)23(19)28-25/h4-5,7,10,15-16H,3,6,8-9,11-14,17H2,1-2H3.
What are the key properties of [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 446.56 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 42422011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).